Commit Graph

8 Commits

Author SHA1 Message Date
Paolo Giannozzi 0b7c6cda37 Instructions for running examples collected into a single file 2021-01-19 14:19:23 +01:00
Iurii Timrov 756e135cd6 1. Extension of the HP code to compute also inter-site V (DFT+U+V case)
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
   are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
2020-04-17 11:01:51 +00:00
Paolo Giannozzi 121edf52c8 [Skip-CI] ATOMIC_POSITIONS and CELL_PARAMETERS cards without units are
officially deprecated but there were several tests and examples using them
2019-02-23 22:45:29 +01:00
Iurii Timrov e473bc92e4 Changed examples 6 and 7 in HP from LiCoO2 to Ni2MnGa,
because putting U on O-2p states is questionable.
It is better to avoid providing examples with U on O-2p.
2019-02-04 15:56:43 +01:00
Iurii Timrov a0ae1121eb Modifications in TDDFPT and HP modules:
1) Remove PP files from examples of TDDFPT, use an automatic
download of PPs from the QE web site;
2) TDDFPT examples are now in the standard format of QE
(using run_example scripts);
3) Fix the bug in TDDFPT+EXX due to recent changes in PW (fft_fact);
4) The ecutfock parameter in TDDFPT+EXX is now read from XML and
cannot be specified from the input of TDDFPT;
5) In TDDFPT the oscillator strength (absorption coefficient)
is now written in a separate file (and not in the same file
where \chi is written);
6) HP examples use PPs from the Pslibrary by an automatic
download from the QE website.
2018-09-07 16:26:46 +02:00
Iurii Timrov c7f38d7e60 Delete PP files 2018-09-02 14:33:14 +02:00
Iurii Timrov 2a2483da24 HP: Changed name of some input variables to make then more
intuitive (hopefully). Also added some pseudopotentials
for testing purposes.
2018-08-30 18:20:33 +02:00
Iurii Timrov 0bc76d8100 Implementation of the new code hp.x to compute Hubbard U from DFPT.
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
2018-08-29 14:54:42 +02:00